Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
TIANHUIXINITE
1, syn, DF
[MoO(3)](3).H(2)O
Hexagonal P 6(3)/m Z = 2
R =0.075
1 .3 .24
Ref.Str.:
Guo Jingdong, Zavalij P., Whittingham M.S. (1994)
* Eur. J. Solid State and Inorganic Chem., 31,833-842
R: IMA2022-081. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.584 alpha = 90.0
b = 10.584 beta = 90.0
c = 3.7278 gamma = 120.0
Unit cell volume (cub. angs.) = 361.64
Molar volume ( cub.cm/mol.) = 108.92
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.355 0.4583 0.25 0.0 Mo = 0.88, Mo = 0.0
2 0.2672 0.2756 0.25 0.0 O = 0.88, O = 0.0
3 0.2125 0.4947 0.25 0.0 O = 1.00
4 0.5791 0.4943 0.25 0.0 O = 1.00
5 0.0 0.0 0.25 0.0 H(2)O = 0.37, H(2)O = 0.0
6 0.0 0.0 0.0 0.0 H(2)O = 0.31, H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.355 0.4583 0.25
2 2 0.2672 0.2756 0.25
3 3 0.2125 0.4947 0.25
4 4 0.5791 0.4943 0.25
5 5 0.0 0.0 0.25
6 6 0.0 0.0 0.0
7 1 0.5417 0.8967 0.25
8 1 0.1033 0.645 0.25
9 2 0.7244 0.9916 0.25
10 2 0.0084 0.7328 0.25
11 3 0.5053 0.7178 0.25
12 3 0.2822 0.7875 0.25
13 4 0.5057 0.0848 0.25
14 4 0.9152 0.4209 0.25
15 1 0.645 0.5417 0.75
16 2 0.7328 0.7244 0.75
17 3 0.7875 0.5053 0.75
18 4 0.4209 0.5057 0.75
19 5 0.0 0.0 0.75
20 6 0.0 0.0 0.5
21 1 0.4583 0.1033 0.75
22 1 0.8967 0.355 0.75
23 2 0.2756 0.0084 0.75
24 2 0.9916 0.2672 0.75
25 3 0.4947 0.2822 0.75
26 3 0.7178 0.2125 0.75
27 4 0.4943 0.9152 0.75
28 4 0.0848 0.5791 0.75
X-ray density (g/cm cub.) = 3.7
MU (1/cm) = 587.03 Mass attenuation coefficient (cm**2/g) = 158.871
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mo ,Mo 2.616 6
1.6751 2
1.7333 3
2.2062 4
2.3884 3
1.9653 4
1.9653 4
2 O ,O 3.432 15
2.6562 3
2.935 4
2.8735 5
3.0209 6
2.8442 4
2.8442 4
3.4251 5
3.4251 5
3.0209 6
3.425 2
3.425 2
3.4252 2
3.4252 2
3.018 3
3.018 3
3 O 3.432 10
2.6562 2
2.8039 3
2.8039 3
2.8378 4
2.8453 4
2.8453 4
3.0181 2
3.0181 2
2.7031 4
2.7031 4
4 O 3.432 10
2.935 2
2.8378 3
2.8442 2
2.8442 2
2.8453 3
2.8453 3
2.5484 4
2.5484 4
2.7029 3
2.7029 3
5 H(2)O,H(2)O 3.6 15
2.8735 2
2.7958 6
0.9319 6
2.8735 2
2.8736 2
3.4251 2
3.4251 2
1.8639 5
1.8639 5
0.9319 6
2.7958 6
3.425 2
3.425 2
3.4251 2
3.4251 2
6 H(2)O,H(2)O 3.6 12
3.0209 2
0.9319 5
2.7958 5
3.0208 2
3.0209 2
3.0209 2
2.7958 5
0.9319 5
1.8639 6
1.8639 6
3.0208 2
3.0209 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 5.6 11.2 0.055 207.05 6 66.2 4166.3
2 1 1 0 9.731 19.462 0.094 67.09 6 38.2 449.9
3 2 0 0 11.255 22.509 0.109 49.61 6 74.7 1270.7
4 1 2 0 14.962 29.925 0.144 27.19 6 84.2 884.0
5 2 1 0 14.962 29.925 0.144 27.19 6 139.4 2423.1
6 1 0 1 15.013 30.025 0.145 27.0 12 84.4 1766.1
7 3 0 0 17.023 34.046 0.164 20.58 6 8.9 7.5
8 1 1 1 17.068 34.135 0.164 20.46 12 104.4 2044.6
9 2 0 1 18.017 36.034 0.173 18.18 12 34.2 194.9
10 2 2 0 19.758 39.515 0.189 14.83 6 68.0 314.3
11 1 3 0 20.6 41.2 0.197 13.52 6 70.9 311.9
12 3 1 0 20.6 41.2 0.197 13.52 6 38.3 90.7
13 1 2 1 20.638 41.277 0.197 13.46 12 99.0 1211.1
14 2 1 1 20.638 41.277 0.197 13.46 12 18.0 39.9
15 3 0 1 22.242 44.484 0.212 11.38 12 4.8 2.4
16 4 0 0 22.976 45.951 0.218 10.57 6 12.6 7.7
17 2 2 1 24.491 48.981 0.232 9.15 12 42.9 154.5
18 2 3 0 25.173 50.347 0.238 8.59 6 108.6 464.8
19 3 2 0 25.173 50.347 0.238 8.59 6 60.2 142.7
20 1 3 1 25.206 50.412 0.238 8.57 12 4.8 1.8
21 3 1 1 25.206 50.412 0.238 8.57 12 5.4 2.3
22 1 4 0 26.563 53.127 0.25 7.6 6 17.6 10.9
23 4 1 0 26.563 53.127 0.25 7.6 6 169.4 1001.4
24 4 0 1 27.27 54.541 0.256 7.16 12 102.1 684.5
25 0 0 2 28.678 57.357 0.268 6.39 2 235.5 542.0
26 5 0 0 29.204 58.408 0.273 6.13 6 70.7 140.5
27 2 3 1 29.234 58.467 0.273 6.12 12 38.4 82.7
28 3 2 1 29.234 58.467 0.273 6.12 12 24.4 33.4
29 1 0 2 29.322 58.643 0.274 6.08 12 52.0 150.6
30 3 3 0 30.468 60.937 0.283 5.58 6 44.1 49.8
31 1 4 1 30.497 60.994 0.284 5.57 12 35.7 65.0
32 4 1 1 30.497 60.994 0.284 5.57 12 7.5 2.9
33 1 1 2 30.583 61.166 0.284 5.53 12 33.8 57.9
34 2 4 0 31.089 62.178 0.289 5.33 6 70.5 121.6
35 4 2 0 31.089 62.178 0.289 5.33 6 7.9 1.5
36 2 0 2 31.202 62.404 0.29 5.29 12 48.7 115.2
37 1 5 0 32.91 65.821 0.304 4.71 6 18.6 7.4
38 5 1 0 32.91 65.821 0.304 4.71 6 20.9 9.4
39 5 0 1 32.938 65.876 0.304 4.7 12 102.9 456.8
40 1 2 2 33.02 66.041 0.305 4.68 12 71.7 220.8
41 2 1 2 33.02 66.041 0.305 4.68 12 102.4 449.9
42 3 3 1 34.123 68.246 0.314 4.37 12 125.3 628.8
43 3 0 2 34.204 68.408 0.314 4.34 12 12.0 5.8
44 2 4 1 34.708 69.416 0.318 4.22 12 103.5 414.2
45 4 2 1 34.708 69.416 0.318 4.22 12 23.6 21.6
46 6 0 0 35.839 71.678 0.327 3.95 6 3.8 0.3
47 2 2 2 35.944 71.889 0.328 3.93 12 57.9 121.1
48 3 4 0 36.412 72.823 0.332 3.83 6 99.2 173.2
49 4 3 0 36.412 72.823 0.332 3.83 6 30.5 16.4
50 1 5 1 36.438 72.876 0.332 3.83 12 0.6 0.0
51 5 1 1 36.438 72.876 0.332 3.83 12 55.1 106.7
52 1 3 2 36.517 73.033 0.333 3.81 12 50.6 89.4
53 3 1 2 36.517 73.033 0.333 3.81 12 39.1 53.6
54 2 5 0 37.547 75.094 0.341 3.62 6 48.3 38.8
55 5 2 0 37.547 75.094 0.341 3.62 6 31.2 16.1
56 4 0 2 38.214 76.427 0.346 3.51 12 23.8 18.3
57 6 0 1 39.254 78.509 0.354 3.35 12 55.9 96.2
58 1 6 0 39.785 79.569 0.358 3.28 6 129.9 254.3
59 6 1 0 39.785 79.569 0.358 3.28 6 3.1 0.1
60 3 4 1 39.81 79.62 0.358 3.28 12 21.8 14.2
61 4 3 1 39.81 79.62 0.358 3.28 12 35.0 36.9
62 2 3 2 39.887 79.773 0.358 3.27 12 83.4 208.6
63 3 2 2 39.887 79.773 0.358 3.27 12 50.9 77.8
64 2 5 1 40.916 81.832 0.366 3.15 12 17.1 8.4
65 5 2 1 40.916 81.832 0.366 3.15 12 100.2 289.6
66 1 4 2 40.992 81.984 0.367 3.14 12 13.4 5.2
67 4 1 2 40.992 81.984 0.367 3.14 12 133.5 513.4
68 4 4 0 42.538 85.077 0.378 2.99 6 58.1 46.4
69 3 5 0 43.086 86.171 0.382 2.95 6 5.4 0.4
70 5 3 0 43.086 86.171 0.382 2.95 6 56.4 43.1
71 7 0 0 43.086 86.171 0.382 2.95 6 33.2 14.9
72 1 6 1 43.111 86.222 0.382 2.95 12 4.3 0.5
73 6 1 1 43.111 86.222 0.382 2.95 12 39.3 41.8
74 5 0 2 43.186 86.372 0.383 2.94 12 62.1 104.0
75 3 3 2 44.279 88.557 0.39 2.87 12 44.7 52.5
76 2 6 0 44.724 89.448 0.393 2.84 6 62.9 51.6
77 6 2 0 44.724 89.448 0.393 2.84 6 105.0 143.9
78 2 4 2 44.824 89.648 0.394 2.84 12 63.1 103.6
79 4 2 2 44.824 89.648 0.394 2.84 12 8.4 1.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 0 0 5.6 11.2 9.16601 4166.3 100.0 100.0 5.6
2 1 1 0 9.731 19.462 5.292 449.9 10.8 10.7 5.6
3 2 0 0 11.255 22.509 4.58301 1270.7 30.5 30.3 5.6
4 2 1 0 14.962 29.925 3.46443 3307.2 79.4 78.4 5.6
5 1 0 1 15.013 30.025 3.45311 1766.1 42.4 41.8 5.6
6 1 1 1 17.068 34.135 3.04757 2044.6 49.1 48.3 5.7
7 2 0 1 18.017 36.034 2.89191 194.9 4.7 4.6 5.7
8 2 2 0 19.758 39.515 2.646 314.3 7.5 7.4 5.7
9 1 3 0 20.6 41.2 2.54219 402.7 9.7 9.4 5.7
10 1 2 1 20.638 41.277 2.53771 1251.0 30.0 29.3 5.7
11 2 2 1 24.491 48.981 2.1577 154.5 3.7 3.6 5.7
12 2 3 0 25.173 50.347 2.10283 607.5 14.6 14.1 5.8
13 4 1 0 26.563 53.127 2.00019 1012.3 24.3 23.4 5.8
14 4 0 1 27.27 54.541 1.95216 684.5 16.4 15.8 5.8
15 0 0 2 28.678 57.357 1.86388 542.0 13.0 12.5 5.8
16 5 0 0 29.204 58.408 1.8332 140.5 3.4 3.2 5.8
17 2 3 1 29.234 58.467 1.83152 116.1 2.8 2.7 5.8
18 1 0 2 29.322 58.643 1.8265 150.6 3.6 3.5 5.8
19 1 4 1 30.497 60.994 1.7625 117.6 2.8 2.7 5.8
20 1 1 2 30.583 61.166 1.75803 57.9 1.4 1.3 5.8
21 2 4 0 31.089 62.178 1.73221 123.1 3.0 2.8 5.8
22 2 0 2 31.202 62.404 1.72656 115.2 2.8 2.6 5.8
23 5 0 1 32.938 65.876 1.64505 473.6 11.4 10.8 5.9
24 2 1 2 33.02 66.041 1.64141 670.7 16.1 15.2 5.9
25 3 3 1 34.123 68.246 1.59449 628.8 15.1 14.2 5.9
26 2 4 1 34.708 69.416 1.5709 435.8 10.5 9.8 5.9
27 2 2 2 35.944 71.889 1.52378 121.1 2.9 2.7 5.9
28 3 4 0 36.412 72.823 1.50688 296.3 7.1 6.6 6.0
29 1 3 2 36.517 73.033 1.50315 143.0 3.4 3.2 6.0
30 2 5 0 37.547 75.094 1.46774 54.9 1.3 1.2 6.0
31 6 0 1 39.254 78.509 1.41357 96.2 2.3 2.1 6.0
32 1 6 0 39.785 79.569 1.3978 305.5 7.3 6.8 6.0
33 2 3 2 39.887 79.773 1.39483 286.4 6.9 6.3 6.0
34 5 2 1 40.916 81.832 1.36569 298.0 7.2 6.6 6.1
35 4 1 2 40.992 81.984 1.36361 518.5 12.4 11.4 6.1
36 4 4 0 42.538 85.077 1.323 46.4 1.1 1.0 6.1
37 5 3 0 43.086 86.171 1.30943 100.3 2.4 2.2 6.1
38 5 0 2 43.186 86.372 1.30698 104.0 2.5 2.3 6.1
39 3 3 2 44.279 88.557 1.28119 52.5 1.3 1.1 6.2
40 6 2 0 44.724 89.448 1.2711 195.5 4.7 4.2 6.2
41 2 4 2 44.824 89.648 1.26886 105.4 2.5 2.3 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
|